(3R,4R)-1-{[5-fluoro-2-(1H-pyrazol-1-yl)phenyl]methyl}-4-(2-methoxyethyl)-3-methylpiperidin-4-ol

• ChemBase ID: 506849
• Molecular Formular: C19H26FN3O2
• Molecular Mass: 347.4270432
• Monoisotopic Mass: 347.20090531
• SMILES: c1(c(n2nccc2)ccc(c1)F)CN1C[C@H]([C@@](CC1)(CCOC)O)C
• Canonical SMILES: COCC[C@]1(O)CCN(C[C@H]1C)Cc1cc(F)ccc1n1cccn1
• InChI: InChI=1S/C19H26FN3O2/c1-15-13-22(10-6-19(15,24)7-11-25-2)14-16-12-17(20)4-5-18(16)23-9-3-8-21-23/h3-5,8-9,12,15,24H,6-7,10-11,13-14H2,1-2H3/t15-,19-/m1/s1
• InChIKey: UKUYBBNBDSVCMX-DNVCBOLYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4R)-1-{[5-fluoro-2-(1H-pyrazol-1-yl)phenyl]methyl}-4-(2-methoxyethyl)-3-methylpiperidin-4-ol
• IUPAC Traditional name: (3R,4R)-1-{[5-fluoro-2-(pyrazol-1-yl)phenyl]methyl}-4-(2-methoxyethyl)-3-methylpiperidin-4-ol
• Synonyms: (3R*,4R*)-1-[5-fluoro-2-(1H-pyrazol-1-yl)benzyl]-4-(2-methoxyethyl)-3-methylpiperidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.405619
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.8991066
• LogD (pH = 7.4): 0.86770916
• Log P: 1.8772991
• Molar Refractivity: 97.118 cm^3
• Polarizability: 37.5794 Å^3
• Polar Surface Area: 50.52 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.35
• LOG S: -1.88
• Polar Surface Area: 50.52 Å^2
• Rotatable Bonds: 6